2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile

C9H15F3N2 — CID 65253797

IUPAC2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile
SMILESCC(C)(C#N)CCCNCC(F)(F)F
InChIInChI=1S/C9H15F3N2/c1-8(2,6-13)4-3-5-14-7-9(10,11)12/h14H,3-5,7H2,1-2H3
InChIKeyQLHIDROMVRKIFY-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.47
Rot. Bonds5

About 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile

2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile (PubChem CID 65253797) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile
PubChem CID65253797
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile
SMILESCC(C)(C#N)CCCNCC(F)(F)F
InChIInChI=1S/C9H15F3N2/c1-8(2,6-13)4-3-5-14-7-9(10,11)12/h14H,3-5,7H2,1-2H3
InChIKeyQLHIDROMVRKIFY-UHFFFAOYSA-N
XLogP2.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile (CID 65253797) is 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile is CC(C)(C#N)CCCNCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile?
The InChIKey is QLHIDROMVRKIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-8(2,6-13)4-3-5-14-7-9(10,11)12/h14H,3-5,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile?
2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile has a molecular weight of 208.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2,2,2-trifluoroethylamino)pentanenitrile is sourced from PubChem (CID 65253797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).